4-[[4-[(2S)-3-(4-fluorophenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile

C19H16FN5O — CID 99966560

IUPAC4-[[4-[(2S)-3-(4-fluorophenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cc([C@@H]3OCCN3c3ccc(F)cc3)nn2)cc1
InChIInChI=1S/C19H16FN5O/c20-16-5-7-17(8-6-16)25-9-10-26-19(25)18-13-24(23-22-18)12-15-3-1-14(11-21)2-4-15/h1-8,13,19H,9-10,12H2/t19-/m0/s1
InChIKeyQYSFMLVZRMGMOT-IBGZPJMESA-N
MW349.37 g/mol
LogP2.87
Rot. Bonds4

About 4-[[4-[(2S)-3-(4-fluorophenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile

4-[[4-[(2S)-3-(4-fluorophenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile (PubChem CID 99966560) has the molecular formula C19H16FN5O and a molecular weight of 349.37 g/mol. Its IUPAC name is 4-[[4-[(2S)-3-(4-fluorophenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[(2S)-3-(4-fluorophenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile
PubChem CID99966560
Molecular FormulaC19H16FN5O
Molecular Weight349.37 g/mol
Exact Mass349.13
IUPAC Name4-[[4-[(2S)-3-(4-fluorophenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cc([C@@H]3OCCN3c3ccc(F)cc3)nn2)cc1
InChIInChI=1S/C19H16FN5O/c20-16-5-7-17(8-6-16)25-9-10-26-19(25)18-13-24(23-22-18)12-15-3-1-14(11-21)2-4-15/h1-8,13,19H,9-10,12H2/t19-/m0/s1
InChIKeyQYSFMLVZRMGMOT-IBGZPJMESA-N
XLogP2.87
TPSA66.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-[(2R)-3-(4-ethylphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile
CID 99966515
4-[[4-[3-(4-methoxyphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile
CID 132654360
3-(4-fluorophenyl)-2-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1,3-oxazolidine
CID 132651862
3-(4-methylphenyl)-2-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1,3-oxazolidine
CID 132651702
2-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-3-(3-methylphenyl)-1,3-oxazolidine
CID 132651856
(2R)-2-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-3-(3-methylphenyl)-1,3-oxazolidine
CID 99966257
(2R)-2-[1-[(2-chlorophenyl)methyl]triazol-4-yl]-3-(4-fluorophenyl)-1,3-oxazolidine
CID 99966536
2-[1-[(4-chlorophenyl)methyl]triazol-4-yl]-3-(4-ethylphenyl)-1,3-oxazolidine
CID 132655335
(2R)-2-[1-[(4-chlorophenyl)methyl]triazol-4-yl]-3-phenyl-1,3-oxazolidine
CID 99966142
2-[1-[(4-methylphenyl)methyl]triazol-4-yl]-3-phenyl-1,3-oxazolidine
CID 132650818
(2R)-2-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-3-[(4-methylphenyl)methyl]-1,3-oxazolidine
CID 99966628
methyl 3-[[4-[(2R)-3-(4-fluorophenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzoate
CID 99966563

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2S)-3-(4-fluorophenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[(2S)-3-(4-fluorophenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile (CID 99966560) is 4-[[4-[(2S)-3-(4-fluorophenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[(2S)-3-(4-fluorophenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[(2S)-3-(4-fluorophenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2cc([C@@H]3OCCN3c3ccc(F)cc3)nn2)cc1.
What is the InChIKey of 4-[[4-[(2S)-3-(4-fluorophenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile?
The InChIKey is QYSFMLVZRMGMOT-IBGZPJMESA-N. The full InChI is InChI=1S/C19H16FN5O/c20-16-5-7-17(8-6-16)25-9-10-26-19(25)18-13-24(23-22-18)12-15-3-1-14(11-21)2-4-15/h1-8,13,19H,9-10,12H2/t19-/m0/s1.
What are the key properties of 4-[[4-[(2S)-3-(4-fluorophenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile?
4-[[4-[(2S)-3-(4-fluorophenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile has a molecular weight of 349.37 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2S)-3-(4-fluorophenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 99966560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).